potassium (5-{[(4-chlorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)sulfanide

• ChemBase ID: 232423
• Molecular Formular: C9H6ClKN2S3
• Molecular Mass: 312.90364
• Monoisotopic Mass: 311.90187056
• SMILES: s1c(nnc1SCc1ccc(Cl)cc1)[S-].[K+]
• Canonical SMILES: Clc1ccc(cc1)CSc1nnc(s1)[S-].[K+]
• InChI: InChI=1S/C9H7ClN2S3.K/c10-7-3-1-6(2-4-7)5-14-9-12-11-8(13)15-9;/h1-4H,5H2,(H,11,13);/q;+1/p-1
• InChIKey: PFAOVNJEPWWMTK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (5-{[(4-chlorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)sulfanide
• IUPAC Traditional name: potassium (5-{[(4-chlorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)sulfanide
• Synonyms: potassium 5-[(4-chlorobenzyl)thio]-1,3,4-thiadiazole-2-thiolate

Database IDs

• MDL Number: MFCD07284984
• PubChem SID: 164288333
• PubChem CID: 5164397

CALCULATED PROPERTIES

• Acid pKa: 6.5077863
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.023861
• LogD (pH = 7.4): 3.2297637
• Log P: 4.062956
• Molar Refractivity: 67.7334 cm^3
• Polarizability: 26.99246 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.143

Product Information

• Purity: 95%